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{
"id": "mp-1073300",
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"structure_string": "Mg4 Si8\n1.0\n3.784472 0.000000 0.000000\n0.000000 6.143143 0.000000\n0.000000 2.113374 9.518919\nMg Si\n4 8\ndirect\n0.000000 0.876899 0.151186 Mg\n0.000000 0.575655 0.829798 Mg\n0.500000 0.970919 0.674926 Mg\n0.500000 0.480079 0.333939 Mg\n0.000000 0.099555 0.839975 Si\n0.500000 0.562008 0.044872 Si\n0.000000 0.122534 0.402438 Si\n0.500000 0.580106 0.601258 Si\n0.000000 0.335997 0.152910 Si\n0.500000 0.172846 0.980991 Si\n0.000000 0.336885 0.596056 Si\n0.500000 0.886830 0.391359 Si\n",
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{
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"structure_string": "Sr1 Sm1 Cr4 O12\n1.0\n5.325145 0.000000 0.000000\n0.000000 5.325145 0.000000\n0.000000 0.000000 7.605085\nSr Sm Cr O\n1 1 4 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sm\n-0.000000 0.500000 0.747537 Cr\n0.000000 0.500000 0.252463 Cr\n0.500000 -0.000000 0.747537 Cr\n0.500000 0.000000 0.252463 Cr\n0.255832 0.255832 0.758265 O\n0.255832 0.255832 0.241735 O\n0.744168 0.744168 0.241735 O\n0.744168 0.744168 0.758265 O\n0.744168 0.255832 0.758265 O\n0.744168 0.255832 0.241735 O\n0.255832 0.744168 0.241735 O\n0.255832 0.744168 0.758265 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 0.000000 O\n",
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{
"id": "mp-1228968",
"created_at": "2022-09-04T14:46:32.937323Z",
"structure_string": "Ba8 Ge4 Pb2 S16 Br4\n1.0\n0.000000 0.000000 -9.048183\n0.000000 -9.349030 0.000000\n-12.157223 0.000000 0.000000\nBa Ge Pb S Br\n8 4 2 16 4\ndirect\n0.890468 0.008842 0.169583 Ba\n0.600869 0.492799 0.673111 Ba\n0.100869 0.507201 0.826889 Ba\n0.390468 0.991158 0.330417 Ba\n0.100869 0.992799 0.826889 Ba\n0.390468 0.508842 0.330417 Ba\n0.890468 0.491158 0.169583 Ba\n0.600869 0.007201 0.673111 Ba\n0.194471 0.750000 0.101148 Ge\n0.301461 0.750000 0.590126 Ge\n0.801461 0.250000 0.909874 Ge\n0.694471 0.250000 0.398852 Ge\n0.534340 0.750000 0.981591 Pb\n0.034340 0.250000 0.518409 Pb\n0.824640 0.054338 0.440602 S\n0.701939 0.462433 0.935523 S\n0.201939 0.537567 0.564477 S\n0.324640 0.945662 0.059398 S\n0.201939 0.962433 0.564477 S\n0.324640 0.554338 0.059398 S\n0.824640 0.445662 0.440602 S\n0.701939 0.037567 0.935523 S\n0.015596 0.250000 0.002779 S\n0.486938 0.250000 0.497509 S\n0.986938 0.750000 0.002491 S\n0.515596 0.750000 0.497221 S\n0.632171 0.250000 0.221976 S\n0.866366 0.250000 0.725275 S\n0.366366 0.750000 0.774725 S\n0.132171 0.750000 0.278024 S\n0.645739 0.750000 0.224097 Br\n0.852837 0.750000 0.716245 Br\n0.352837 0.250000 0.783755 Br\n0.145739 0.250000 0.275903 Br\n",
"nsites": 34,
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"elements": [
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"S",
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"chemical_system": "Ba-Br-Ge-Pb-S",
"density": 4.256674216540453,
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"volume": 1028.4005779936927,
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"formula_full": "Ba8 Ge4 Pb2 S16 Br4",
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{
"id": "mp-1224909",
"created_at": "2022-09-04T14:46:33.029596Z",
"structure_string": "Ho12 Si16\n1.0\n2.066631 36.295142 0.000000\n-2.066631 36.295142 0.000000\n0.000000 0.027330 3.868985\nHo Si\n12 16\ndirect\n0.476829 0.476829 0.250800 Ho\n0.809424 0.809424 0.246461 Ho\n0.142667 0.142667 0.246427 Ho\n0.856898 0.856898 0.766229 Ho\n0.190016 0.190016 0.765661 Ho\n0.523065 0.523065 0.749694 Ho\n0.900223 0.900223 0.250666 Ho\n0.233639 0.233639 0.250421 Ho\n0.567857 0.567857 0.249313 Ho\n0.431782 0.431782 0.751071 Ho\n0.765950 0.765950 0.750353 Ho\n0.099722 0.099722 0.750510 Ho\n0.939841 0.939841 0.250102 Si\n0.275550 0.275550 0.250346 Si\n0.609240 0.609240 0.250636 Si\n0.391113 0.391113 0.751459 Si\n0.724691 0.724691 0.750961 Si\n0.060095 0.060095 0.749998 Si\n0.370801 0.370801 0.258741 Si\n0.704054 0.704054 0.258688 Si\n0.040040 0.040040 0.251806 Si\n0.959785 0.959785 0.748455 Si\n0.296655 0.296655 0.747590 Si\n0.630144 0.630144 0.747466 Si\n0.338474 0.338474 0.303138 Si\n0.671646 0.671646 0.304492 Si\n0.008393 0.008393 0.249231 Si\n0.991459 0.991459 0.751285 Si\n",
"nsites": 28,
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"elements": [
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"chemical_system": "Ho-Si",
"density": 6.947913743056726,
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"volume": 580.414804203918,
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"formula_full": "Ho12 Si16",
"formula_reduced": "Ho3Si4",
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"energy": -147.13592244,
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{
"id": "mp-1331549",
"created_at": "2022-09-04T14:46:33.054064Z",
"structure_string": "Ca12 Ge12 W8 O48\n1.0\n-6.384040 6.384040 6.384040\n6.384040 -6.384040 6.384040\n6.384040 6.384040 -6.384040\nCa Ge W O\n12 12 8 48\ndirect\n0.250000 0.875000 0.625000 Ca\n0.750000 0.625000 0.875000 Ca\n0.625000 0.875000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.250000 0.375000 Ca\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.500000 0.500000 0.500000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.500000 W\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.000000 W\n0.411993 0.808153 0.788615 O\n0.876622 0.396161 0.088007 O\n0.103839 0.980461 0.691847 O\n0.519539 0.623378 0.711385 O\n0.691847 0.088007 0.711385 O\n0.623378 0.711385 0.519539 O\n0.623378 0.411993 0.103839 O\n0.711385 0.519539 0.623378 O\n0.808153 0.519539 0.396161 O\n0.980461 0.788615 0.876622 O\n0.788615 0.876622 0.980461 O\n0.711385 0.691847 0.088007 O\n0.411993 0.103839 0.623378 O\n0.396161 0.808153 0.519539 O\n0.088007 0.711385 0.691847 O\n0.103839 0.623378 0.411993 O\n0.519539 0.396161 0.808153 O\n0.088007 0.876622 0.396161 O\n0.980461 0.691847 0.103839 O\n0.191847 0.480461 0.603839 O\n0.691847 0.103839 0.980461 O\n0.788615 0.411993 0.808153 O\n0.396161 0.088007 0.876622 O\n0.876622 0.980461 0.788615 O\n0.588007 0.191847 0.211385 O\n0.123378 0.603839 0.911993 O\n0.896161 0.019539 0.308153 O\n0.480461 0.376622 0.288615 O\n0.308153 0.911993 0.288615 O\n0.376622 0.288615 0.480461 O\n0.376622 0.588007 0.896161 O\n0.288615 0.480461 0.376622 O\n0.123378 0.019539 0.211385 O\n0.603839 0.911993 0.123378 O\n0.211385 0.588007 0.191847 O\n0.191847 0.211385 0.588007 O\n0.308153 0.896161 0.019539 O\n0.019539 0.308153 0.896161 O\n0.911993 0.123378 0.603839 O\n0.480461 0.603839 0.191847 O\n0.896161 0.376622 0.588007 O\n0.911993 0.288615 0.308153 O\n0.603839 0.191847 0.480461 O\n0.588007 0.896161 0.376622 O\n0.288615 0.308153 0.911993 O\n0.211385 0.123378 0.019539 O\n0.019539 0.211385 0.123378 O\n0.808153 0.788615 0.411993 O\n",
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"formula_full": "Ca12 Ge12 W8 O48",
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{
"id": "mp-759823",
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"structure_string": "Li12 Cu12 P12 O48\n1.0\n7.758580 0.000000 0.000000\n0.000000 8.483737 0.000000\n0.000000 8.114175 15.355280\nLi Cu P O\n12 12 12 48\ndirect\n0.029314 0.721810 0.058745 Li\n0.953535 0.361589 0.408471 Li\n0.148986 0.014843 0.753600 Li\n0.648986 0.985157 0.746400 Li\n0.453535 0.638411 0.091529 Li\n0.529314 0.278190 0.441255 Li\n0.470686 0.721810 0.558745 Li\n0.546465 0.361589 0.908471 Li\n0.351014 0.014843 0.253600 Li\n0.851014 0.985157 0.246400 Li\n0.046465 0.638411 0.591529 Li\n0.970686 0.278190 0.941255 Li\n0.738232 0.372764 0.589934 Cu\n0.766350 0.663280 0.226466 Cu\n0.729979 0.957016 0.924345 Cu\n0.229979 0.042984 0.575655 Cu\n0.266350 0.336720 0.273534 Cu\n0.238232 0.627236 0.910066 Cu\n0.761768 0.372764 0.089934 Cu\n0.733650 0.663280 0.726466 Cu\n0.770021 0.957016 0.424345 Cu\n0.270021 0.042984 0.075655 Cu\n0.233650 0.336720 0.773534 Cu\n0.261768 0.627236 0.410066 Cu\n0.339984 0.362461 0.594165 P\n0.179069 0.697913 0.223226 P\n0.327963 0.967884 0.924911 P\n0.827963 0.032116 0.575089 P\n0.679069 0.302087 0.276774 P\n0.839984 0.637539 0.905835 P\n0.160016 0.362461 0.094165 P\n0.320931 0.697913 0.723226 P\n0.172037 0.967884 0.424911 P\n0.672037 0.032116 0.075089 P\n0.820931 0.302087 0.776774 P\n0.660016 0.637539 0.405835 P\n0.493344 0.553529 0.391771 O\n0.143167 0.586258 0.322889 O\n0.206698 0.923900 0.003905 O\n0.640329 0.828862 0.128113 O\n0.780199 0.477770 0.464979 O\n0.006410 0.746487 0.172405 O\n0.249682 0.246567 0.682346 O\n0.721229 0.129915 0.796356 O\n0.499321 0.866635 0.964273 O\n0.381536 0.246316 0.548748 O\n0.791347 0.414549 0.308063 O\n0.749586 0.103996 0.634372 O\n0.291347 0.585451 0.191937 O\n0.249586 0.896004 0.865628 O\n0.881536 0.753684 0.951252 O\n0.999321 0.133365 0.535727 O\n0.221229 0.870085 0.703644 O\n0.506410 0.253513 0.327595 O\n0.749682 0.753433 0.817654 O\n0.280199 0.522230 0.035021 O\n0.140329 0.171138 0.371887 O\n0.706698 0.076100 0.496095 O\n0.643167 0.413742 0.177111 O\n0.993344 0.446471 0.108229 O\n0.006656 0.553529 0.891771 O\n0.356833 0.586258 0.822889 O\n0.293302 0.923900 0.503905 O\n0.859671 0.828862 0.628113 O\n0.719801 0.477770 0.964979 O\n0.250318 0.246567 0.182346 O\n0.493590 0.746487 0.672405 O\n0.778771 0.129915 0.296356 O\n0.000679 0.866635 0.464273 O\n0.118464 0.246316 0.048748 O\n0.750414 0.103996 0.134372 O\n0.708653 0.414549 0.808063 O\n0.250414 0.896004 0.365628 O\n0.208653 0.585451 0.691937 O\n0.618464 0.753684 0.451252 O\n0.500679 0.133365 0.035727 O\n0.278771 0.870085 0.203644 O\n0.750318 0.753433 0.317654 O\n0.993590 0.253513 0.827595 O\n0.219801 0.522230 0.535021 O\n0.359671 0.171138 0.871887 O\n0.793302 0.076100 0.996095 O\n0.856833 0.413742 0.677111 O\n0.506656 0.446471 0.608229 O\n",
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"formula_full": "Li12 Cu12 P12 O48",
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{
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{
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